2-amino-N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]-6-methylpyrimidine-4-carboxamide

C18H22N4O4 — CID 91829216

IUPAC2-amino-N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(CO)cc2)nc(N)n1
InChIInChI=1S/C18H22N4O4/c1-11-8-15(22-18(19)20-11)17(24)21-14-6-7-25-10-16(14)26-13-4-2-12(9-23)3-5-13/h2-5,8,14,16,23H,6-7,9-10H2,1H3,(H,21,24)(H2,19,20,22)/t14-,16-/m1/s1
InChIKeyNSRQFVDBQSBIJD-GDBMZVCRSA-N
MW358.40 g/mol
LogP0.83
Rot. Bonds5

About 2-amino-N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]-6-methylpyrimidine-4-carboxamide

2-amino-N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]-6-methylpyrimidine-4-carboxamide (PubChem CID 91829216) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-amino-N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]-6-methylpyrimidine-4-carboxamide
PubChem CID91829216
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name2-amino-N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(CO)cc2)nc(N)n1
InChIInChI=1S/C18H22N4O4/c1-11-8-15(22-18(19)20-11)17(24)21-14-6-7-25-10-16(14)26-13-4-2-12(9-23)3-5-13/h2-5,8,14,16,23H,6-7,9-10H2,1H3,(H,21,24)(H2,19,20,22)/t14-,16-/m1/s1
InChIKeyNSRQFVDBQSBIJD-GDBMZVCRSA-N
XLogP0.83
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-amino-N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]-6-methylpyrimidine-4-carboxamide with MolForge

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Related Compounds

2-amino-6-methyl-N-[(3R,4S)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrimidine-4-carboxamide
CID 164630030
N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 91761760
4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid
CID 91774592
2-amino-N-[(3R,4S)-4-(cyclobutylmethoxy)oxan-3-yl]-6-methylpyrimidine-4-carboxamide
CID 91790443
N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]cycloheptanecarboxamide
CID 91771255
N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]morpholine-4-carboxamide
CID 91764139
N-[(3R,4R)-4-[4-(hydroxymethyl)phenoxy]oxan-3-yl]-5-methylthiophene-2-carboxamide
CID 91785262
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methylpyrimidine-5-carboxamide
CID 91770875
N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]-3-(tetrazol-1-yl)propanamide
CID 91769243
5-ethyl-N-[(3R,4R)-3-[(6-methyl-3-pyridinyl)oxy]oxan-4-yl]thiophene-3-carboxamide
CID 91780113
2,5-dimethyl-N-[(3S,4S)-3-[(6-methyl-3-pyridinyl)oxy]oxan-4-yl]furan-3-carboxamide
CID 133268048
2,6-dimethyl-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]pyrimidine-4-carboxamide
CID 91795988

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-amino-N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]-6-methylpyrimidine-4-carboxamide (CID 91829216) is 2-amino-N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-amino-N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-amino-N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(CO)cc2)nc(N)n1.
What is the InChIKey of 2-amino-N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is NSRQFVDBQSBIJD-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-11-8-15(22-18(19)20-11)17(24)21-14-6-7-25-10-16(14)26-13-4-2-12(9-23)3-5-13/h2-5,8,14,16,23H,6-7,9-10H2,1H3,(H,21,24)(H2,19,20,22)/t14-,16-/m1/s1.
What are the key properties of 2-amino-N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]-6-methylpyrimidine-4-carboxamide?
2-amino-N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 91829216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).