(3-bromothiophen-2-yl)-(2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanol;N,N-dipropylcyclobutanamine

C26H41BrN4OS — CID 143595384

IUPAC(3-bromothiophen-2-yl)-(2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanol;N,N-dipropylcyclobutanamine
SMILESCC(C)c1ncc2c(n1)CCN(C(O)c1sccc1Br)CC2.CCCN(CCC)C1CCC1
InChIInChI=1S/C16H20BrN3OS.C10H21N/c1-10(2)15-18-9-11-3-6-20(7-4-13(11)19-15)16(21)14-12(17)5-8-22-14;1-3-8-11(9-4-2)10-6-5-7-10/h5,8-10,16,21H,3-4,6-7H2,1-2H3;10H,3-9H2,1-2H3
InChIKeyTXVKOVPGTBXOOK-UHFFFAOYSA-N
MW537.61 g/mol
LogP6.18
Rot. Bonds8

About (3-bromothiophen-2-yl)-(2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanol;N,N-dipropylcyclobutanamine

(3-bromothiophen-2-yl)-(2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanol;N,N-dipropylcyclobutanamine (PubChem CID 143595384) has the molecular formula C26H41BrN4OS and a molecular weight of 537.61 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-(2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanol;N,N-dipropylcyclobutanamine.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-(2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanol;N,N-dipropylcyclobutanamine
PubChem CID143595384
Molecular FormulaC26H41BrN4OS
Molecular Weight537.61 g/mol
Exact Mass536.22
IUPAC Name(3-bromothiophen-2-yl)-(2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanol;N,N-dipropylcyclobutanamine
SMILESCC(C)c1ncc2c(n1)CCN(C(O)c1sccc1Br)CC2.CCCN(CCC)C1CCC1
InChIInChI=1S/C16H20BrN3OS.C10H21N/c1-10(2)15-18-9-11-3-6-20(7-4-13(11)19-15)16(21)14-12(17)5-8-22-14;1-3-8-11(9-4-2)10-6-5-7-10/h5,8-10,16,21H,3-4,6-7H2,1-2H3;10H,3-9H2,1-2H3
InChIKeyTXVKOVPGTBXOOK-UHFFFAOYSA-N
XLogP6.18
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-bromothiophen-2-yl)-(2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanol;N,N-dipropylcyclobutanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)-(2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanol;N,N-dipropylcyclobutanamine?
The IUPAC name of (3-bromothiophen-2-yl)-(2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanol;N,N-dipropylcyclobutanamine (CID 143595384) is (3-bromothiophen-2-yl)-(2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanol;N,N-dipropylcyclobutanamine.
What is the SMILES notation for (3-bromothiophen-2-yl)-(2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanol;N,N-dipropylcyclobutanamine?
The canonical SMILES for (3-bromothiophen-2-yl)-(2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanol;N,N-dipropylcyclobutanamine is CC(C)c1ncc2c(n1)CCN(C(O)c1sccc1Br)CC2.CCCN(CCC)C1CCC1.
What is the InChIKey of (3-bromothiophen-2-yl)-(2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanol;N,N-dipropylcyclobutanamine?
The InChIKey is TXVKOVPGTBXOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3OS.C10H21N/c1-10(2)15-18-9-11-3-6-20(7-4-13(11)19-15)16(21)14-12(17)5-8-22-14;1-3-8-11(9-4-2)10-6-5-7-10/h5,8-10,16,21H,3-4,6-7H2,1-2H3;10H,3-9H2,1-2H3.
What are the key properties of (3-bromothiophen-2-yl)-(2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanol;N,N-dipropylcyclobutanamine?
(3-bromothiophen-2-yl)-(2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanol;N,N-dipropylcyclobutanamine has a molecular weight of 537.61 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-(2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanol;N,N-dipropylcyclobutanamine is sourced from PubChem (CID 143595384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).