4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(trideuteriomethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide

C18H29N5O3 — CID 118375343

IUPAC4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(trideuteriomethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide
SMILES[2H]C([2H])([2H])OC1CCC(Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@H](O)C3)n2)CC1
InChIInChI=1S/C18H29N5O3/c1-26-14-7-5-11(6-8-14)22-18-20-10-15(16(19)25)17(23-18)21-12-3-2-4-13(24)9-12/h10-14,24H,2-9H2,1H3,(H2,19,25)(H2,20,21,22,23)/t11?,12-,13+,14?/m1/s1/i1D3
InChIKeyDNQLQDZACRVRIW-MCXOETQKSA-N
MW366.48 g/mol
LogP1.66
Rot. Bonds7

About 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(trideuteriomethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide

4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(trideuteriomethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide (PubChem CID 118375343) has the molecular formula C18H29N5O3 and a molecular weight of 366.48 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(trideuteriomethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(trideuteriomethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide
PubChem CID118375343
Molecular FormulaC18H29N5O3
Molecular Weight366.48 g/mol
Exact Mass366.25
IUPAC Name4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(trideuteriomethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide
SMILES[2H]C([2H])([2H])OC1CCC(Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@H](O)C3)n2)CC1
InChIInChI=1S/C18H29N5O3/c1-26-14-7-5-11(6-8-14)22-18-20-10-15(16(19)25)17(23-18)21-12-3-2-4-13(24)9-12/h10-14,24H,2-9H2,1H3,(H2,19,25)(H2,20,21,22,23)/t11?,12-,13+,14?/m1/s1/i1D3
InChIKeyDNQLQDZACRVRIW-MCXOETQKSA-N
XLogP1.66
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(trideuteriomethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(trideuteriomethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide (CID 118375343) is 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(trideuteriomethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(trideuteriomethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(trideuteriomethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide is [2H]C([2H])([2H])OC1CCC(Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@H](O)C3)n2)CC1.
What is the InChIKey of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(trideuteriomethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide?
The InChIKey is DNQLQDZACRVRIW-MCXOETQKSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-26-14-7-5-11(6-8-14)22-18-20-10-15(16(19)25)17(23-18)21-12-3-2-4-13(24)9-12/h10-14,24H,2-9H2,1H3,(H2,19,25)(H2,20,21,22,23)/t11?,12-,13+,14?/m1/s1/i1D3.
What are the key properties of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(trideuteriomethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide?
4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(trideuteriomethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide has a molecular weight of 366.48 g/mol, XLogP of 1.66, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(trideuteriomethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 118375343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).