ethyl 4-[[5-amino-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate

C19H31N5O3 — CID 126569396

IUPACethyl 4-[[5-amino-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(Nc2nc(NC3CCOCC3)ncc2N)CC1
InChIInChI=1S/C19H31N5O3/c1-3-27-17(25)19(2)8-4-13(5-9-19)22-16-15(20)12-21-18(24-16)23-14-6-10-26-11-7-14/h12-14H,3-11,20H2,1-2H3,(H2,21,22,23,24)
InChIKeyXQMQOLZYLAGALJ-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.57
Rot. Bonds6

About ethyl 4-[[5-amino-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate

ethyl 4-[[5-amino-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate (PubChem CID 126569396) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is ethyl 4-[[5-amino-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-amino-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate
PubChem CID126569396
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Nameethyl 4-[[5-amino-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(Nc2nc(NC3CCOCC3)ncc2N)CC1
InChIInChI=1S/C19H31N5O3/c1-3-27-17(25)19(2)8-4-13(5-9-19)22-16-15(20)12-21-18(24-16)23-14-6-10-26-11-7-14/h12-14H,3-11,20H2,1-2H3,(H2,21,22,23,24)
InChIKeyXQMQOLZYLAGALJ-UHFFFAOYSA-N
XLogP2.57
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-amino-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[5-amino-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate (CID 126569396) is ethyl 4-[[5-amino-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-amino-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-amino-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(Nc2nc(NC3CCOCC3)ncc2N)CC1.
What is the InChIKey of ethyl 4-[[5-amino-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate?
The InChIKey is XQMQOLZYLAGALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-3-27-17(25)19(2)8-4-13(5-9-19)22-16-15(20)12-21-18(24-16)23-14-6-10-26-11-7-14/h12-14H,3-11,20H2,1-2H3,(H2,21,22,23,24).
What are the key properties of ethyl 4-[[5-amino-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate?
ethyl 4-[[5-amino-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-amino-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 126569396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).