N-[(3R)-1-[2-(ethoxymethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl]acetamide

C18H29N5O2 — CID 95873431

IUPACN-[(3R)-1-[2-(ethoxymethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl]acetamide
SMILESCCOCc1nc2c(c(N3CC[C@@H](NC(C)=O)C3)n1)CCN(C)CC2
InChIInChI=1S/C18H29N5O2/c1-4-25-12-17-20-16-7-9-22(3)8-6-15(16)18(21-17)23-10-5-14(11-23)19-13(2)24/h14H,4-12H2,1-3H3,(H,19,24)/t14-/m1/s1
InChIKeyKRJAOTMPBCMLCV-CQSZACIVSA-N
MW347.46 g/mol
LogP0.76
Rot. Bonds5

About N-[(3R)-1-[2-(ethoxymethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl]acetamide

N-[(3R)-1-[2-(ethoxymethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl]acetamide (PubChem CID 95873431) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[(3R)-1-[2-(ethoxymethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[2-(ethoxymethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl]acetamide
PubChem CID95873431
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC NameN-[(3R)-1-[2-(ethoxymethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl]acetamide
SMILESCCOCc1nc2c(c(N3CC[C@@H](NC(C)=O)C3)n1)CCN(C)CC2
InChIInChI=1S/C18H29N5O2/c1-4-25-12-17-20-16-7-9-22(3)8-6-15(16)18(21-17)23-10-5-14(11-23)19-13(2)24/h14H,4-12H2,1-3H3,(H,19,24)/t14-/m1/s1
InChIKeyKRJAOTMPBCMLCV-CQSZACIVSA-N
XLogP0.76
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[2-(ethoxymethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[2-(ethoxymethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl]acetamide (CID 95873431) is N-[(3R)-1-[2-(ethoxymethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[2-(ethoxymethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[2-(ethoxymethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl]acetamide is CCOCc1nc2c(c(N3CC[C@@H](NC(C)=O)C3)n1)CCN(C)CC2.
What is the InChIKey of N-[(3R)-1-[2-(ethoxymethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is KRJAOTMPBCMLCV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-4-25-12-17-20-16-7-9-22(3)8-6-15(16)18(21-17)23-10-5-14(11-23)19-13(2)24/h14H,4-12H2,1-3H3,(H,19,24)/t14-/m1/s1.
What are the key properties of N-[(3R)-1-[2-(ethoxymethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl]acetamide?
N-[(3R)-1-[2-(ethoxymethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 347.46 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[2-(ethoxymethyl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 95873431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).