6-[[(6S)-4-(1-methylpyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrimidine-4-carboxamide

C16H20N6O3 — CID 95848116

IUPAC6-[[(6S)-4-(1-methylpyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrimidine-4-carboxamide
SMILESCn1cc(C(=O)N2CCOC[C@@H](Cc3cc(C(N)=O)ncn3)C2)cn1
InChIInChI=1S/C16H20N6O3/c1-21-8-12(6-20-21)16(24)22-2-3-25-9-11(7-22)4-13-5-14(15(17)23)19-10-18-13/h5-6,8,10-11H,2-4,7,9H2,1H3,(H2,17,23)/t11-/m0/s1
InChIKeyYGELVQCSXSWYDI-NSHDSACASA-N
MW344.38 g/mol
LogP-0.36
Rot. Bonds4

About 6-[[(6S)-4-(1-methylpyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrimidine-4-carboxamide

6-[[(6S)-4-(1-methylpyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrimidine-4-carboxamide (PubChem CID 95848116) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 6-[[(6S)-4-(1-methylpyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(6S)-4-(1-methylpyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrimidine-4-carboxamide
PubChem CID95848116
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name6-[[(6S)-4-(1-methylpyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrimidine-4-carboxamide
SMILESCn1cc(C(=O)N2CCOC[C@@H](Cc3cc(C(N)=O)ncn3)C2)cn1
InChIInChI=1S/C16H20N6O3/c1-21-8-12(6-20-21)16(24)22-2-3-25-9-11(7-22)4-13-5-14(15(17)23)19-10-18-13/h5-6,8,10-11H,2-4,7,9H2,1H3,(H2,17,23)/t11-/m0/s1
InChIKeyYGELVQCSXSWYDI-NSHDSACASA-N
XLogP-0.36
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(6S)-4-(1-methylpyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(6S)-4-(1-methylpyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrimidine-4-carboxamide (CID 95848116) is 6-[[(6S)-4-(1-methylpyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(6S)-4-(1-methylpyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(6S)-4-(1-methylpyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrimidine-4-carboxamide is Cn1cc(C(=O)N2CCOC[C@@H](Cc3cc(C(N)=O)ncn3)C2)cn1.
What is the InChIKey of 6-[[(6S)-4-(1-methylpyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrimidine-4-carboxamide?
The InChIKey is YGELVQCSXSWYDI-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N6O3/c1-21-8-12(6-20-21)16(24)22-2-3-25-9-11(7-22)4-13-5-14(15(17)23)19-10-18-13/h5-6,8,10-11H,2-4,7,9H2,1H3,(H2,17,23)/t11-/m0/s1.
What are the key properties of 6-[[(6S)-4-(1-methylpyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrimidine-4-carboxamide?
6-[[(6S)-4-(1-methylpyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrimidine-4-carboxamide has a molecular weight of 344.38 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(6S)-4-(1-methylpyrazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 95848116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).