N-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-3-methyloxetane-3-carboxamide

C21H26ClN5O3 — CID 146214862

IUPACN-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-3-methyloxetane-3-carboxamide
SMILESCc1cc(N2CCCOCC2c2ccc(NC(=O)C3(C)COC3)cc2Cl)nc(N)n1
InChIInChI=1S/C21H26ClN5O3/c1-13-8-18(26-20(23)24-13)27-6-3-7-29-10-17(27)15-5-4-14(9-16(15)22)25-19(28)21(2)11-30-12-21/h4-5,8-9,17H,3,6-7,10-12H2,1-2H3,(H,25,28)(H2,23,24,26)
InChIKeyUXOYUSVCIAVIEK-UHFFFAOYSA-N
MW431.92 g/mol
LogP2.96
Rot. Bonds4

About N-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-3-methyloxetane-3-carboxamide

N-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-3-methyloxetane-3-carboxamide (PubChem CID 146214862) has the molecular formula C21H26ClN5O3 and a molecular weight of 431.92 g/mol. Its IUPAC name is N-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-3-methyloxetane-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-3-methyloxetane-3-carboxamide
PubChem CID146214862
Molecular FormulaC21H26ClN5O3
Molecular Weight431.92 g/mol
Exact Mass431.17
IUPAC NameN-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-3-methyloxetane-3-carboxamide
SMILESCc1cc(N2CCCOCC2c2ccc(NC(=O)C3(C)COC3)cc2Cl)nc(N)n1
InChIInChI=1S/C21H26ClN5O3/c1-13-8-18(26-20(23)24-13)27-6-3-7-29-10-17(27)15-5-4-14(9-16(15)22)25-19(28)21(2)11-30-12-21/h4-5,8-9,17H,3,6-7,10-12H2,1-2H3,(H,25,28)(H2,23,24,26)
InChIKeyUXOYUSVCIAVIEK-UHFFFAOYSA-N
XLogP2.96
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-3-methyloxetane-3-carboxamide?
The IUPAC name of N-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-3-methyloxetane-3-carboxamide (CID 146214862) is N-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-3-methyloxetane-3-carboxamide.
What is the SMILES notation for N-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-3-methyloxetane-3-carboxamide?
The canonical SMILES for N-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-3-methyloxetane-3-carboxamide is Cc1cc(N2CCCOCC2c2ccc(NC(=O)C3(C)COC3)cc2Cl)nc(N)n1.
What is the InChIKey of N-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-3-methyloxetane-3-carboxamide?
The InChIKey is UXOYUSVCIAVIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3/c1-13-8-18(26-20(23)24-13)27-6-3-7-29-10-17(27)15-5-4-14(9-16(15)22)25-19(28)21(2)11-30-12-21/h4-5,8-9,17H,3,6-7,10-12H2,1-2H3,(H,25,28)(H2,23,24,26).
What are the key properties of N-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-3-methyloxetane-3-carboxamide?
N-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-3-methyloxetane-3-carboxamide has a molecular weight of 431.92 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-3-methyloxetane-3-carboxamide is sourced from PubChem (CID 146214862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).