2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-methylbutan-1-ol

C16H21N3O2 — CID 171989257

IUPAC2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-methylbutan-1-ol
SMILESCOc1ccc(-c2ccnc(NC(CO)C(C)C)n2)cc1
InChIInChI=1S/C16H21N3O2/c1-11(2)15(10-20)19-16-17-9-8-14(18-16)12-4-6-13(21-3)7-5-12/h4-9,11,15,20H,10H2,1-3H3,(H,17,18,19)
InChIKeySLGNSPJNULLVFS-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.58
Rot. Bonds6

About 2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-methylbutan-1-ol

2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-methylbutan-1-ol (PubChem CID 171989257) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-methylbutan-1-ol
PubChem CID171989257
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-methylbutan-1-ol
SMILESCOc1ccc(-c2ccnc(NC(CO)C(C)C)n2)cc1
InChIInChI=1S/C16H21N3O2/c1-11(2)15(10-20)19-16-17-9-8-14(18-16)12-4-6-13(21-3)7-5-12/h4-9,11,15,20H,10H2,1-3H3,(H,17,18,19)
InChIKeySLGNSPJNULLVFS-UHFFFAOYSA-N
XLogP2.58
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of 2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-methylbutan-1-ol (CID 171989257) is 2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-methylbutan-1-ol is COc1ccc(-c2ccnc(NC(CO)C(C)C)n2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-methylbutan-1-ol?
The InChIKey is SLGNSPJNULLVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(2)15(10-20)19-16-17-9-8-14(18-16)12-4-6-13(21-3)7-5-12/h4-9,11,15,20H,10H2,1-3H3,(H,17,18,19).
What are the key properties of 2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-methylbutan-1-ol?
2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-methylbutan-1-ol has a molecular weight of 287.36 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 171989257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).