4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide

C16H27N5O2 — CID 140837986

IUPAC4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide
SMILES[2H]c1nc(NC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[nH]/c(=N\C2([2H])C([2H])([2H])C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])(O)C2([2H])[2H])c1C(N)=O
InChIInChI=1S/C16H27N5O2/c1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/i1D3,2D3,3D3,4D3,5D2,6D2,7D2,8D,9D,10D,12D
InChIKeyQBBRJRLJWXRSHQ-ZLEQNDINSA-N
MW343.56 g/mol
LogP1.17
Rot. Bonds4

About 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide

4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide (PubChem CID 140837986) has the molecular formula C16H27N5O2 and a molecular weight of 343.56 g/mol. Its IUPAC name is 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide
PubChem CID140837986
Molecular FormulaC16H27N5O2
Molecular Weight343.56 g/mol
Exact Mass343.35
IUPAC Name4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide
SMILES[2H]c1nc(NC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[nH]/c(=N\C2([2H])C([2H])([2H])C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])(O)C2([2H])[2H])c1C(N)=O
InChIInChI=1S/C16H27N5O2/c1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/i1D3,2D3,3D3,4D3,5D2,6D2,7D2,8D,9D,10D,12D
InChIKeyQBBRJRLJWXRSHQ-ZLEQNDINSA-N
XLogP1.17
TPSA116.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.56
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide (CID 140837986) is 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide is [2H]c1nc(NC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[nH]/c(=N\C2([2H])C([2H])([2H])C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])(O)C2([2H])[2H])c1C(N)=O.
What is the InChIKey of 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide?
The InChIKey is QBBRJRLJWXRSHQ-ZLEQNDINSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/i1D3,2D3,3D3,4D3,5D2,6D2,7D2,8D,9D,10D,12D.
What are the key properties of 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide?
4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide has a molecular weight of 343.56 g/mol, XLogP of 1.17, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 140837986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).