(2S)-2-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]-4-methylpentan-1-ol

C12H20ClN3O2 — CID 164640365

IUPAC(2S)-2-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]-4-methylpentan-1-ol
SMILESCOc1ncc(Cl)c(N(C)[C@H](CO)CC(C)C)n1
InChIInChI=1S/C12H20ClN3O2/c1-8(2)5-9(7-17)16(3)11-10(13)6-14-12(15-11)18-4/h6,8-9,17H,5,7H2,1-4H3/t9-/m0/s1
InChIKeyBQXANIRKIWTSCK-VIFPVBQESA-N
MW273.76 g/mol
LogP1.98
Rot. Bonds6

About (2S)-2-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]-4-methylpentan-1-ol

(2S)-2-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]-4-methylpentan-1-ol (PubChem CID 164640365) has the molecular formula C12H20ClN3O2 and a molecular weight of 273.76 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]-4-methylpentan-1-ol
PubChem CID164640365
Molecular FormulaC12H20ClN3O2
Molecular Weight273.76 g/mol
Exact Mass273.12
IUPAC Name(2S)-2-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]-4-methylpentan-1-ol
SMILESCOc1ncc(Cl)c(N(C)[C@H](CO)CC(C)C)n1
InChIInChI=1S/C12H20ClN3O2/c1-8(2)5-9(7-17)16(3)11-10(13)6-14-12(15-11)18-4/h6,8-9,17H,5,7H2,1-4H3/t9-/m0/s1
InChIKeyBQXANIRKIWTSCK-VIFPVBQESA-N
XLogP1.98
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]-4-methylpentan-1-ol?
The IUPAC name of (2S)-2-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]-4-methylpentan-1-ol (CID 164640365) is (2S)-2-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]-4-methylpentan-1-ol.
What is the SMILES notation for (2S)-2-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]-4-methylpentan-1-ol?
The canonical SMILES for (2S)-2-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]-4-methylpentan-1-ol is COc1ncc(Cl)c(N(C)[C@H](CO)CC(C)C)n1.
What is the InChIKey of (2S)-2-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]-4-methylpentan-1-ol?
The InChIKey is BQXANIRKIWTSCK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20ClN3O2/c1-8(2)5-9(7-17)16(3)11-10(13)6-14-12(15-11)18-4/h6,8-9,17H,5,7H2,1-4H3/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]-4-methylpentan-1-ol?
(2S)-2-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]-4-methylpentan-1-ol has a molecular weight of 273.76 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]-4-methylpentan-1-ol is sourced from PubChem (CID 164640365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).