(2R)-3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propane-1,2-diol

C16H26N4O2 — CID 95867985

IUPAC(2R)-3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propane-1,2-diol
SMILESOC[C@H](O)CNc1nc(C2CCCC2)nc2c1CCNCC2
InChIInChI=1S/C16H26N4O2/c21-10-12(22)9-18-16-13-5-7-17-8-6-14(13)19-15(20-16)11-3-1-2-4-11/h11-12,17,21-22H,1-10H2,(H,18,19,20)/t12-/m1/s1
InChIKeyXYKPGEAYVRMLOC-GFCCVEGCSA-N
MW306.41 g/mol
LogP0.59
Rot. Bonds5

About (2R)-3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propane-1,2-diol

(2R)-3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propane-1,2-diol (PubChem CID 95867985) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2R)-3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propane-1,2-diol
PubChem CID95867985
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(2R)-3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propane-1,2-diol
SMILESOC[C@H](O)CNc1nc(C2CCCC2)nc2c1CCNCC2
InChIInChI=1S/C16H26N4O2/c21-10-12(22)9-18-16-13-5-7-17-8-6-14(13)19-15(20-16)11-3-1-2-4-11/h11-12,17,21-22H,1-10H2,(H,18,19,20)/t12-/m1/s1
InChIKeyXYKPGEAYVRMLOC-GFCCVEGCSA-N
XLogP0.59
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propane-1,2-diol?
The IUPAC name of (2R)-3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propane-1,2-diol (CID 95867985) is (2R)-3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propane-1,2-diol?
The canonical SMILES for (2R)-3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propane-1,2-diol is OC[C@H](O)CNc1nc(C2CCCC2)nc2c1CCNCC2.
What is the InChIKey of (2R)-3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propane-1,2-diol?
The InChIKey is XYKPGEAYVRMLOC-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H26N4O2/c21-10-12(22)9-18-16-13-5-7-17-8-6-14(13)19-15(20-16)11-3-1-2-4-11/h11-12,17,21-22H,1-10H2,(H,18,19,20)/t12-/m1/s1.
What are the key properties of (2R)-3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propane-1,2-diol?
(2R)-3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propane-1,2-diol has a molecular weight of 306.41 g/mol, XLogP of 0.59, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propane-1,2-diol is sourced from PubChem (CID 95867985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).